## I.B.3. (II.A.2.) |

Other names |
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α-Propylene glycol; 1,2-Dihydroxypropane; 1,2-Propanediol; 1,2-Propylene Glycol; 1,2-Propylenglykol; 2-Hydroxypropanol; 2,3-Propanediol; Dowfrost; Isopropylene glycol; Methyl glycol; Methylethyl glycol; Methylethylene glycol; Monopropylene glycol; PG 12; Propane-1,2-diol; Propylene Glycol; Propylene glycol usp; Sentry Propylene Glycol; Sirlene; Solar winter ban; Solargard P; Trimethyl glycol; Ucar 35; alpha-Propylene glycol; |

INChI |
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InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 |

An "x" indicates that data is available. A number indicates how many calculations have been completed.

Property | Experiment | Calculated | Comparison | |
---|---|---|---|---|

Energies Entropies |
Enthalpy 298.15K | x | ||

Enthalpy 0K | ||||

Energy 0K | 199 | |||

Energy 298.15K | 171 | |||

Atomization Enthalpy 298.15K | x | 167 | x | |

Atomization Enthalpy 0K | 173 | |||

Entropy (298.15K) | x | 162 | x | |

Entropy at any temperature | 162 | |||

Integrated Heat Capacity | 162 | |||

Heat Capacity (Cp) | 162 | |||

Nuclear Repulsion Energy | 192 | |||

HOMO-LUMO Energies | 185 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | x | 165 | |

Internal Coordinates | x | 165 | x | |

Products of moments of inertia | 178 | |||

Rotational Constants | 183 | |||

Point Group | 185 | |||

Vibrations | Vibrational Frequencies | 184 | ||

Vibrational Intensities | 183 | |||

Zero-point energies | 184 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 1 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 157 | ||

Dipole | 159 | |||

Quadrupole | 154 | |||

Polarizability | 138 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 4 | |||

Conformations | 1 |